tert-butyl 4-[2-(2-cyanoethyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-piperidin-4-ylimidazo[1,2-a]pyridin-2-yl]propanenitrile

C55H58F2N12O2S2 — CID 157301113

About tert-butyl 4-[2-(2-cyanoethyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-piperidin-4-ylimidazo[1,2-a]pyridin-2-yl]propanenitrile

tert-butyl 4-[2-(2-cyanoethyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-piperidin-4-ylimidazo[1,2-a]pyridin-2-yl]propanenitrile (PubChem CID 157301113) has the molecular formula C55H58F2N12O2S2 and a molecular weight of 1021.28 g/mol. Its IUPAC name is tert-butyl 4-[2-(2-cyanoethyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-piperidin-4-ylimidazo[1,2-a]pyridin-2-yl]propanenitrile.

Molecular Properties

• Compound Name: tert-butyl 4-[2-(2-cyanoethyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-piperidin-4-ylimidazo[1,2-a]pyridin-2-yl]propanenitrile
• PubChem CID: 157301113
• Molecular Formula: C55H58F2N12O2S2
• Molecular Weight: 1021.28 g/mol
• Exact Mass: 1020.42
• IUPAC Name: tert-butyl 4-[2-(2-cyanoethyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-piperidin-4-ylimidazo[1,2-a]pyridin-2-yl]propanenitrile
• SMILES: CN(c1nc(-c2ccc(F)cc2)cs1)c1c(CCC#N)nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cn12.CN(c1nc(-c2ccc(F)cc2)cs1)c1c(CCC#N)nc2ccc(C3CCNCC3)cn12
• InChI: InChI=1S/C30H33FN6O2S.C25H25FN6S/c1-30(2,3)39-29(38)36-16-13-20(14-17-36)22-9-12-26-33-24(6-5-15-32)27(37(26)18-22)35(4)28-34-25(19-40-28)21-7-10-23(31)11-8-21;1-31(25-30-22(16-33-25)18-4-7-20(26)8-5-18)24-21(3-2-12-27)29-23-9-6-19(15-32(23)24)17-10-13-28-14-11-17/h7-12,18-20H,5-6,13-14,16-17H2,1-4H3;4-9,15-17,28H,2-3,10-11,13-14H2,1H3
• InChIKey: BBXHHIFFVXSTJM-UHFFFAOYSA-N
• XLogP: 12.22
• TPSA: 156.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.28
LogP ≤ 5	12.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2-cyanoethyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-piperidin-4-ylimidazo[1,2-a]pyridin-2-yl]propanenitrile?

The IUPAC name of tert-butyl 4-[2-(2-cyanoethyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-piperidin-4-ylimidazo[1,2-a]pyridin-2-yl]propanenitrile (CID 157301113) is tert-butyl 4-[2-(2-cyanoethyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-piperidin-4-ylimidazo[1,2-a]pyridin-2-yl]propanenitrile.

What is the SMILES notation for tert-butyl 4-[2-(2-cyanoethyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-piperidin-4-ylimidazo[1,2-a]pyridin-2-yl]propanenitrile?

The canonical SMILES for tert-butyl 4-[2-(2-cyanoethyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-piperidin-4-ylimidazo[1,2-a]pyridin-2-yl]propanenitrile is CN(c1nc(-c2ccc(F)cc2)cs1)c1c(CCC#N)nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cn12.CN(c1nc(-c2ccc(F)cc2)cs1)c1c(CCC#N)nc2ccc(C3CCNCC3)cn12.

What is the InChIKey of tert-butyl 4-[2-(2-cyanoethyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-piperidin-4-ylimidazo[1,2-a]pyridin-2-yl]propanenitrile?

The InChIKey is BBXHHIFFVXSTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O2S.C25H25FN6S/c1-30(2,3)39-29(38)36-16-13-20(14-17-36)22-9-12-26-33-24(6-5-15-32)27(37(26)18-22)35(4)28-34-25(19-40-28)21-7-10-23(31)11-8-21;1-31(25-30-22(16-33-25)18-4-7-20(26)8-5-18)24-21(3-2-12-27)29-23-9-6-19(15-32(23)24)17-10-13-28-14-11-17/h7-12,18-20H,5-6,13-14,16-17H2,1-4H3;4-9,15-17,28H,2-3,10-11,13-14H2,1H3.

What are the key properties of tert-butyl 4-[2-(2-cyanoethyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-piperidin-4-ylimidazo[1,2-a]pyridin-2-yl]propanenitrile?

tert-butyl 4-[2-(2-cyanoethyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-piperidin-4-ylimidazo[1,2-a]pyridin-2-yl]propanenitrile has a molecular weight of 1021.28 g/mol, XLogP of 12.22, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-(2-cyanoethyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-piperidin-4-ylimidazo[1,2-a]pyridin-2-yl]propanenitrile is sourced from PubChem (CID 157301113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).